1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate

C14H19N3O4 — CID 142339502

IUPAC1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate
SMILES[H]/N=C(\NC(=O)OC(C)OC(=O)C(C)C)c1ccc(N)cc1
InChIInChI=1S/C14H19N3O4/c1-8(2)13(18)20-9(3)21-14(19)17-12(16)10-4-6-11(15)7-5-10/h4-9H,15H2,1-3H3,(H2,16,17,19)
InChIKeyRXTIDERBRZXTPR-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.87
Rot. Bonds4

About 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate

1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate (PubChem CID 142339502) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate
PubChem CID142339502
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate
SMILES[H]/N=C(\NC(=O)OC(C)OC(=O)C(C)C)c1ccc(N)cc1
InChIInChI=1S/C14H19N3O4/c1-8(2)13(18)20-9(3)21-14(19)17-12(16)10-4-6-11(15)7-5-10/h4-9H,15H2,1-3H3,(H2,16,17,19)
InChIKeyRXTIDERBRZXTPR-UHFFFAOYSA-N
XLogP1.87
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate
CID 142339513
2-(2-methoxyethoxy)ethyl N-(4-aminobenzenecarboximidoyl)carbamate
CID 156546254
2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate
CID 142339408
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
[(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate
CID 173005984
tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate
CID 141010592
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
CID 160813349
4-amino-N-propan-2-ylbenzamide;ethane
CID 144913195
2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 153286766
N-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide
CID 174457340
(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295388
1-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339321

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate?
The IUPAC name of 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate (CID 142339502) is 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate?
The canonical SMILES for 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate is [H]/N=C(\NC(=O)OC(C)OC(=O)C(C)C)c1ccc(N)cc1.
What is the InChIKey of 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate?
The InChIKey is RXTIDERBRZXTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8(2)13(18)20-9(3)21-14(19)17-12(16)10-4-6-11(15)7-5-10/h4-9H,15H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate?
1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate has a molecular weight of 293.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 142339502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).